CID 13938203

26638-66-4

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₂S

SMILES

CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)Cl

InChI

InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3

InChIKey

FHICZIHQHGRZLE-UHFFFAOYSA-N

Compound name

3,11-dichloro-6-methyl-11H-benzo[c][2,1]benzothiazepine 5,5-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 326.98877 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.99605	161.8
[M+Na]+	349.97799	176.7
[M+NH4]+	345.02259	172.0
[M+K]+	365.95193	166.1
[M-H]-	325.98149	164.7
[M+Na-2H]-	347.96344	169.3
[M]+	326.98822	166.2
[M]-	326.98932	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe